Materials Data on BePNO4 by Materials Project

Abstract

(BePO4)2N2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.62 Å) Be–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom.